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Molecule
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Methionine 2,3,4,5,6-Pentafluorophenyl Ester
CAS: 86060-94-8 · C26H20F5NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86060-94-8
- Molecular Formula
- C26H20F5NO4S
- Molecular Mass
- 537.51 g/mol
Identifiers
CAS Registry Number
86060-94-8
SMILES
CSCC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChI Key
OKDPSRDTLNXPFQ-SFHVURJKSA-N
InChI
InChI=1S/C26H20F5NO4S/c1-37-11-10-18(25(33)36-24-22(30)20(28)19(27)21(29)23(24)31)32-26(34)35-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,32,34)/t18-/m0/s1
Names and Synonyms
- N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Methionine 2,3,4,5,6-Pentafluorophenyl Ester Systematic Name
- L-Methionine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 2,3,4,5,6-pentafluorophenyl ester Synonym
- L-Methionine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, pentafluorophenyl ester Synonym
- N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-methionine 2,3,4,5,6-pentafluorophenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 537.51 g/mol | CAS Common Chemistry |
| 537.5060000000003 g/mol | RDKit | |
| 537.506 g/mol | RDKit | |
| 537.499 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)OC=4C(F)=C(F)C(F)=C(F)C4F)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C26H20F5NO4S/c1-37-11-10-18(25(33)36-24-22(30)20(28)19(27)21(29)23(24)31)32-26(34)35-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,32,34)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OKDPSRDTLNXPFQ-SFHVURJKSA-N | CAS Common Chemistry |
| Melting Point | 101-103 °C | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-methionine 2,3,4,5,6-pentafluorophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 6.152300000000003 | RDKit |
| 6.1523 | RDKit | |
| 6.12 | chempirical lib | |
| Molar Refractivity | 128.3908000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 537.10332022 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 537.51 g/mol. Edit any field — others recompute live.
